Figure 9
From: FMO-guided design of darunavir analogs as HIV-1 protease inhibitors
The values of electrostatic energy (Δ\({E}_{elec}\) +Δ\({G}_{sol}^{ele}\) , shown in black) and vdW (Δ\({E}_{vdW}\) +Δ\({G}_{sol}^{nonpolar}\), shown in grey) contributions from each residue of HIV-1 PR to the binding of darunavir (DRV) and its analogs were analyzed. The 3D structures that represent the ligand's binding orientation at the HIV-1 PR were selected from the clustered molecular dynamics (MD) snapshot. The residues that contribute to the ligand binding are colored based on their ΔGbind residue values in chain A (black) and chain B (red). The residues are arranged in order of increasing energy, which is represented by colors ranging from gray to blue, respectively.
